[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H21ClN6OS — CID 89487903

About [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 89487903) has the molecular formula C23H21ClN6OS and a molecular weight of 464.98 g/mol. Its IUPAC name is [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 89487903
• Molecular Formula: C23H21ClN6OS
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.12
• IUPAC Name: [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: O=C(c1ccccc1-n1nccn1)N1CC2CC(C1)CN(c1nc3ccc(Cl)cc3s1)C2
• InChI: InChI=1S/C23H21ClN6OS/c24-17-5-6-19-21(10-17)32-23(27-19)29-13-15-9-16(14-29)12-28(11-15)22(31)18-3-1-2-4-20(18)30-25-7-8-26-30/h1-8,10,15-16H,9,11-14H2
• InChIKey: XNQMWSSNRSAGTO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 89487903) is [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CC(C1)CN(c1nc3ccc(Cl)cc3s1)C2.

What is the InChIKey of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is XNQMWSSNRSAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS/c24-17-5-6-19-21(10-17)32-23(27-19)29-13-15-9-16(14-29)12-28(11-15)22(31)18-3-1-2-4-20(18)30-25-7-8-26-30/h1-8,10,15-16H,9,11-14H2.

What are the key properties of [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?

[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 464.98 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 89487903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).